MMsINC Database Search


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MMsINC code: MMs00120978

Type: Neutral
Formula: C₁₃H₇BrN₄

SMILES:

Brc1cc2nc3c4c([nH]c3nc2nc1)cccc4

InChI:

InChI=1/C13H7BrN4/c14-7-5-10-12(15-6-7)18-13-11(16-10)8-3-1-2-4-9(8)17-13/h1-6H,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1749 kcal/mol

Physical Properties
Molecular Weight: 299.131 g/mol	logS: -5.56839	SlogP: 3.4218	Reactive groups: 0

Topological Properties
Globularity: 5.8303e-08	Sterimol/B1: 2.16429	Sterimol/B2: 2.16771	Sterimol/B3: 2.55399
Sterimol/B4: 5.55432	Sterimol/L: 15.1553

Surface and Volume Properties
Accessible surface: 457.882	Positive charged surface: 215.714	Negative charged surface: 236.325	Volume: 231.75
Hydrophobic surface: 361.483	Hydrophilic surface: 96.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.